3-[1-(2-fluoro-3-methylsulfanyl-4-phenylphenyl)-2-oxopiperidin-3-yl]benzimidazole-5-carbonitrile

C26H21FN4OS — CID 70095198

IUPAC3-[1-(2-fluoro-3-methylsulfanyl-4-phenylphenyl)-2-oxopiperidin-3-yl]benzimidazole-5-carbonitrile
SMILESCSc1c(-c2ccccc2)ccc(N2CCCC(n3cnc4ccc(C#N)cc43)C2=O)c1F
InChIInChI=1S/C26H21FN4OS/c1-33-25-19(18-6-3-2-4-7-18)10-12-21(24(25)27)30-13-5-8-22(26(30)32)31-16-29-20-11-9-17(15-28)14-23(20)31/h2-4,6-7,9-12,14,16,22H,5,8,13H2,1H3
InChIKeyXFSAKAWOAQQUND-UHFFFAOYSA-N
MW456.55 g/mol
LogP5.80
Rot. Bonds4

About 3-[1-(2-fluoro-3-methylsulfanyl-4-phenylphenyl)-2-oxopiperidin-3-yl]benzimidazole-5-carbonitrile

3-[1-(2-fluoro-3-methylsulfanyl-4-phenylphenyl)-2-oxopiperidin-3-yl]benzimidazole-5-carbonitrile (PubChem CID 70095198) has the molecular formula C26H21FN4OS and a molecular weight of 456.55 g/mol. Its IUPAC name is 3-[1-(2-fluoro-3-methylsulfanyl-4-phenylphenyl)-2-oxopiperidin-3-yl]benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name3-[1-(2-fluoro-3-methylsulfanyl-4-phenylphenyl)-2-oxopiperidin-3-yl]benzimidazole-5-carbonitrile
PubChem CID70095198
Molecular FormulaC26H21FN4OS
Molecular Weight456.55 g/mol
Exact Mass456.14
IUPAC Name3-[1-(2-fluoro-3-methylsulfanyl-4-phenylphenyl)-2-oxopiperidin-3-yl]benzimidazole-5-carbonitrile
SMILESCSc1c(-c2ccccc2)ccc(N2CCCC(n3cnc4ccc(C#N)cc43)C2=O)c1F
InChIInChI=1S/C26H21FN4OS/c1-33-25-19(18-6-3-2-4-7-18)10-12-21(24(25)27)30-13-5-8-22(26(30)32)31-16-29-20-11-9-17(15-28)14-23(20)31/h2-4,6-7,9-12,14,16,22H,5,8,13H2,1H3
InChIKeyXFSAKAWOAQQUND-UHFFFAOYSA-N
XLogP5.80
TPSA61.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.55
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-(4-bromo-2-fluorophenyl)-2-oxopiperidin-3-yl]indole-6-carbonitrile
CID 22671245
1-[1-[2-fluoro-6-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]indole-6-carbonitrile
CID 91449696
3-fluoro-4-(2-phenylpyrrolidin-1-yl)benzonitrile
CID 133333698
3-bromo-4-(3-bromo-2-oxopiperidin-1-yl)benzonitrile
CID 107794215
4-fluoro-3-phenylbenzonitrile
CID 46314741
3,4-bis(benzimidazol-1-yl)benzonitrile
CID 122546288
3-methyl-5-phenylbenzimidazole-4-carbonitrile
CID 11572194
3-[3-(benzimidazol-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 5239203
N-[1-(4-cyano-2-fluorophenyl)piperidin-3-yl]methanesulfonamide
CID 133296952
4-[3-(4-carbazol-9-yl-3-phenylphenyl)carbazol-9-yl]-3-(3,5-difluorophenyl)benzonitrile
CID 164743983
3-(2,2,2-trifluoroacetyl)benzimidazole-5-carbonitrile
CID 134239714
4-[3-(4-carbazol-9-yl-3-phenylphenyl)carbazol-9-yl]-3-[2-[3-(4-carbazol-9-yl-3-phenylphenyl)carbazol-9-yl]-5-cyanophenyl]benzonitrile
CID 167035208

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-fluoro-3-methylsulfanyl-4-phenylphenyl)-2-oxopiperidin-3-yl]benzimidazole-5-carbonitrile?
The IUPAC name of 3-[1-(2-fluoro-3-methylsulfanyl-4-phenylphenyl)-2-oxopiperidin-3-yl]benzimidazole-5-carbonitrile (CID 70095198) is 3-[1-(2-fluoro-3-methylsulfanyl-4-phenylphenyl)-2-oxopiperidin-3-yl]benzimidazole-5-carbonitrile.
What is the SMILES notation for 3-[1-(2-fluoro-3-methylsulfanyl-4-phenylphenyl)-2-oxopiperidin-3-yl]benzimidazole-5-carbonitrile?
The canonical SMILES for 3-[1-(2-fluoro-3-methylsulfanyl-4-phenylphenyl)-2-oxopiperidin-3-yl]benzimidazole-5-carbonitrile is CSc1c(-c2ccccc2)ccc(N2CCCC(n3cnc4ccc(C#N)cc43)C2=O)c1F.
What is the InChIKey of 3-[1-(2-fluoro-3-methylsulfanyl-4-phenylphenyl)-2-oxopiperidin-3-yl]benzimidazole-5-carbonitrile?
The InChIKey is XFSAKAWOAQQUND-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN4OS/c1-33-25-19(18-6-3-2-4-7-18)10-12-21(24(25)27)30-13-5-8-22(26(30)32)31-16-29-20-11-9-17(15-28)14-23(20)31/h2-4,6-7,9-12,14,16,22H,5,8,13H2,1H3.
What are the key properties of 3-[1-(2-fluoro-3-methylsulfanyl-4-phenylphenyl)-2-oxopiperidin-3-yl]benzimidazole-5-carbonitrile?
3-[1-(2-fluoro-3-methylsulfanyl-4-phenylphenyl)-2-oxopiperidin-3-yl]benzimidazole-5-carbonitrile has a molecular weight of 456.55 g/mol, XLogP of 5.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-fluoro-3-methylsulfanyl-4-phenylphenyl)-2-oxopiperidin-3-yl]benzimidazole-5-carbonitrile is sourced from PubChem (CID 70095198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).